3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

C26H37N3O4S — CID 55474093

IUPAC3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C26H37N3O4S/c1-3-29(4-2)34(32,33)23-7-5-6-22(15-23)24(30)27-8-10-28(11-9-27)25(31)26-16-19-12-20(17-26)14-21(13-19)18-26/h5-7,15,19-21H,3-4,8-14,16-18H2,1-2H3
InChIKeyKWZUUCYNDNLQPN-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.22
Rot. Bonds6

About 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 55474093) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID55474093
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C26H37N3O4S/c1-3-29(4-2)34(32,33)23-7-5-6-22(15-23)24(30)27-8-10-28(11-9-27)25(31)26-16-19-12-20(17-26)14-21(13-19)18-26/h5-7,15,19-21H,3-4,8-14,16-18H2,1-2H3
InChIKeyKWZUUCYNDNLQPN-UHFFFAOYSA-N
XLogP3.22
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
CID 119416501
N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547145
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42906998
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 55474017
N,N-diethyl-3-(3-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559058
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
4-[3-(diethylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216140
3-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 95378591
N,N-diethyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119396973

Frequently Asked Questions

What is the IUPAC name of 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 55474093) is 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is KWZUUCYNDNLQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-3-29(4-2)34(32,33)23-7-5-6-22(15-23)24(30)27-8-10-28(11-9-27)25(31)26-16-19-12-20(17-26)14-21(13-19)18-26/h5-7,15,19-21H,3-4,8-14,16-18H2,1-2H3.
What are the key properties of 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 487.67 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 55474093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).